N'-(2-ethoxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide

• ChemBase编号: 445523
• 分子式: C20H21N5O4
• 平均质量: 395.41184
• 单一同位素质量: 395.15935418
• SMILES: c1(nc(on1)CCNC(=O)CC(=O)Nc1c(OCC)cccc1)c1ncccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C20H21N5O4/c1-2-28-16-9-4-3-7-14(16)23-18(27)13-17(26)22-12-10-19-24-20(25-29-19)15-8-5-6-11-21-15/h3-9,11H,2,10,12-13H2,1H3,(H,22,26)(H,23,27)
• InChIKey: XNVQYWNSHSHMCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}propanediamide
• 别名: N-(2-ethoxyphenyl)-N'-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.164318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1452742
• LogD (pH = 7.4): 2.145267
• Log P: 2.1452742
• 摩尔折射率: 117.3331 cm^3
• 极化性: 40.43535 Å^3
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.69
• 极化表面积: 119.24 Å^2
• 可自由旋转的化学键: 9